6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one

C14H21N3O2 — CID 115202971

IUPAC6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCC(CN)CCNc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-10(8-15)5-6-16-11-3-4-13-12(7-11)17(2)14(18)9-19-13/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3
InChIKeyKWBRQZXFMGKBLL-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.44
Rot. Bonds5

About 6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one

6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 115202971) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one
PubChem CID115202971
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCC(CN)CCNc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-10(8-15)5-6-16-11-3-4-13-12(7-11)17(2)14(18)9-19-13/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3
InChIKeyKWBRQZXFMGKBLL-UHFFFAOYSA-N
XLogP1.44
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
CID 115119417
6-(2-methoxyethylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82496765
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
CID 82316757
6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one
CID 115250542
3-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781434
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
2-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanamide;hydrochloride
CID 119322353
6-(3-aminobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 82475924
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125

Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one (CID 115202971) is 6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one is CC(CN)CCNc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is KWBRQZXFMGKBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(8-15)5-6-16-11-3-4-13-12(7-11)17(2)14(18)9-19-13/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3.
What are the key properties of 6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one?
6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115202971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).